(1R,4S,10S)-11-oxatricyclo[7.2.1.04,10]dodec-9(12)-en-3-one

C11H14O2 — CID 11745191

IUPAC(1R,4S,10S)-11-oxatricyclo[7.2.1.04,10]dodec-9(12)-en-3-one
SMILESO=C1C[C@@H]2C=C3CCCC[C@H]1[C@@H]3O2
InChIInChI=1S/C11H14O2/c12-10-6-8-5-7-3-1-2-4-9(10)11(7)13-8/h5,8-9,11H,1-4,6H2/t8-,9+,11+/m0/s1
InChIKeyKILBYYBMSDBAMH-IQJOONFLSA-N
MW178.23 g/mol
LogP1.84
Rot. Bonds

About (1R,4S,10S)-11-oxatricyclo[7.2.1.04,10]dodec-9(12)-en-3-one

(1R,4S,10S)-11-oxatricyclo[7.2.1.04,10]dodec-9(12)-en-3-one (PubChem CID 11745191) has the molecular formula C11H14O2 and a molecular weight of 178.23 g/mol. Its IUPAC name is (1R,4S,10S)-11-oxatricyclo[7.2.1.04,10]dodec-9(12)-en-3-one.

Molecular Properties

Compound Name(1R,4S,10S)-11-oxatricyclo[7.2.1.04,10]dodec-9(12)-en-3-one
PubChem CID11745191
Molecular FormulaC11H14O2
Molecular Weight178.23 g/mol
Exact Mass178.10
IUPAC Name(1R,4S,10S)-11-oxatricyclo[7.2.1.04,10]dodec-9(12)-en-3-one
SMILESO=C1C[C@@H]2C=C3CCCC[C@H]1[C@@H]3O2
InChIInChI=1S/C11H14O2/c12-10-6-8-5-7-3-1-2-4-9(10)11(7)13-8/h5,8-9,11H,1-4,6H2/t8-,9+,11+/m0/s1
InChIKeyKILBYYBMSDBAMH-IQJOONFLSA-N
XLogP1.84
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,4S,10S)-11-oxatricyclo[7.2.1.04,10]dodec-9(12)-en-3-one?
The IUPAC name of (1R,4S,10S)-11-oxatricyclo[7.2.1.04,10]dodec-9(12)-en-3-one (CID 11745191) is (1R,4S,10S)-11-oxatricyclo[7.2.1.04,10]dodec-9(12)-en-3-one.
What is the SMILES notation for (1R,4S,10S)-11-oxatricyclo[7.2.1.04,10]dodec-9(12)-en-3-one?
The canonical SMILES for (1R,4S,10S)-11-oxatricyclo[7.2.1.04,10]dodec-9(12)-en-3-one is O=C1C[C@@H]2C=C3CCCC[C@H]1[C@@H]3O2.
What is the InChIKey of (1R,4S,10S)-11-oxatricyclo[7.2.1.04,10]dodec-9(12)-en-3-one?
The InChIKey is KILBYYBMSDBAMH-IQJOONFLSA-N. The full InChI is InChI=1S/C11H14O2/c12-10-6-8-5-7-3-1-2-4-9(10)11(7)13-8/h5,8-9,11H,1-4,6H2/t8-,9+,11+/m0/s1.
What are the key properties of (1R,4S,10S)-11-oxatricyclo[7.2.1.04,10]dodec-9(12)-en-3-one?
(1R,4S,10S)-11-oxatricyclo[7.2.1.04,10]dodec-9(12)-en-3-one has a molecular weight of 178.23 g/mol, XLogP of 1.84, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,10S)-11-oxatricyclo[7.2.1.04,10]dodec-9(12)-en-3-one is sourced from PubChem (CID 11745191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).